5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine

C13H13F3N2 — CID 63232395

IUPAC5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine
SMILESCNc1nc2c(F)c(F)cc(F)c2cc1C(C)C
InChIInChI=1S/C13H13F3N2/c1-6(2)7-4-8-9(14)5-10(15)11(16)12(8)18-13(7)17-3/h4-6H,1-3H3,(H,17,18)
InChIKeySPIZLXCVWKIEQJ-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.82
Rot. Bonds2

About 5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine

5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine (PubChem CID 63232395) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine.

Molecular Properties

Compound Name5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine
PubChem CID63232395
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine
SMILESCNc1nc2c(F)c(F)cc(F)c2cc1C(C)C
InChIInChI=1S/C13H13F3N2/c1-6(2)7-4-8-9(14)5-10(15)11(16)12(8)18-13(7)17-3/h4-6H,1-3H3,(H,17,18)
InChIKeySPIZLXCVWKIEQJ-UHFFFAOYSA-N
XLogP3.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine?
The IUPAC name of 5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine (CID 63232395) is 5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine.
What is the SMILES notation for 5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine?
The canonical SMILES for 5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine is CNc1nc2c(F)c(F)cc(F)c2cc1C(C)C.
What is the InChIKey of 5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine?
The InChIKey is SPIZLXCVWKIEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c1-6(2)7-4-8-9(14)5-10(15)11(16)12(8)18-13(7)17-3/h4-6H,1-3H3,(H,17,18).
What are the key properties of 5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine?
5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine has a molecular weight of 254.25 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8-trifluoro-N-methyl-3-propan-2-ylquinolin-2-amine is sourced from PubChem (CID 63232395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).